(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide

C31H41N7O4 — CID 155176386

IUPAC(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide
SMILESCCC(C)/C(C(=O)NC)=C(/c1ccnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1)c1ccccc1C
InChIInChI=1S/C31H41N7O4/c1-9-20(2)28(30(39)32-4)29(22-13-11-10-12-21(22)3)23-14-15-33-31(34-23)35-24-18-26(38(40)41)25(19-27(24)42-8)37(7)17-16-36(5)6/h10-15,18-20H,9,16-17H2,1-8H3,(H,32,39)(H,33,34,35)/b29-28-
InChIKeyPNSZDZNCSFUBTB-ZIADKAODSA-N
MW575.71 g/mol
LogP5.04
Rot. Bonds13

About (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide

(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide (PubChem CID 155176386) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide.

Molecular Properties

Compound Name(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide
PubChem CID155176386
Molecular FormulaC31H41N7O4
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC Name(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide
SMILESCCC(C)/C(C(=O)NC)=C(/c1ccnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1)c1ccccc1C
InChIInChI=1S/C31H41N7O4/c1-9-20(2)28(30(39)32-4)29(22-13-11-10-12-21(22)3)23-14-15-33-31(34-23)35-24-18-26(38(40)41)25(19-27(24)42-8)37(7)17-16-36(5)6/h10-15,18-20H,9,16-17H2,1-8H3,(H,32,39)(H,33,34,35)/b29-28-
InChIKeyPNSZDZNCSFUBTB-ZIADKAODSA-N
XLogP5.04
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-3-methylpentanenitrile
CID 144980954
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea
CID 144980998
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-indole-7-carboxylate
CID 155176420
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(8-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 154593281
2-[2-[2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]-5-nitroanilino]pyrimidine-4-carboximidoyl]phenol
CID 137103884
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 118913232
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 178090246
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea
CID 155176362
4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 130412900
1-N-[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 165389296
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[(Z)-pent-3-enyl]pyrimidin-2-yl]benzene-1,4-diamine
CID 145177337
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindazol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412642

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide?
The IUPAC name of (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide (CID 155176386) is (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide.
What is the SMILES notation for (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide?
The canonical SMILES for (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide is CCC(C)/C(C(=O)NC)=C(/c1ccnc(Nc2cc([N+](=O)[O-])c(N(C)CCN(C)C)cc2OC)n1)c1ccccc1C.
What is the InChIKey of (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide?
The InChIKey is PNSZDZNCSFUBTB-ZIADKAODSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-9-20(2)28(30(39)32-4)29(22-13-11-10-12-21(22)3)23-14-15-33-31(34-23)35-24-18-26(38(40)41)25(19-27(24)42-8)37(7)17-16-36(5)6/h10-15,18-20H,9,16-17H2,1-8H3,(H,32,39)(H,33,34,35)/b29-28-.
What are the key properties of (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide?
(2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide has a molecular weight of 575.71 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-(2-methylphenyl)methylidene]-N,3-dimethylpentanamide is sourced from PubChem (CID 155176386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).